Molecule SMILES: CC1C2C3CC1(CO)N23
Rotational constants A, B, C (GHz): 2.48917, 1.62595, 1.28208
Dipole moment mu (Debye): 1.0768
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1067.6122
Zero-point vibrational energy (Hartree): 0.171177
Internal energy at 0 K (Hartree): -403.088664
Internal energy at 298.15 K (Hartree): -403.08013
Enthalpy at 298.15 K (Hartree): -403.079186
Free energy at 298.15 K (Hartree): -403.121725
Heat capacity at 298.15 K (cal/mol K): 32.742
Atomization energy at 0 K (kcal/mol): -1888.6872558531
Atomization energy at 298.15 K (kcal/mol): -1901.1075414901
Atomization enthalpy at 298.15 K (kcal/mol): -1912.369445513
Atomization free energy at 298.15 K (kcal/mol): -1753.1848449201