Molecule SMILES: CC1CC11CCC(=N)O1
Rotational constants A, B, C (GHz): 3.73267, 1.09314, 0.99056
Dipole moment mu (Debye): 3.2083
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1276.4755
Zero-point vibrational energy (Hartree): 0.171372
Internal energy at 0 K (Hartree): -403.166337
Internal energy at 298.15 K (Hartree): -403.157749
Enthalpy at 298.15 K (Hartree): -403.156805
Free energy at 298.15 K (Hartree): -403.19961
Heat capacity at 298.15 K (cal/mol K): 33.043
Atomization energy at 0 K (kcal/mol): -1937.4277624101
Atomization energy at 298.15 K (kcal/mol): -1949.8141625611
Atomization enthalpy at 298.15 K (kcal/mol): -1961.076066584
Atomization free energy at 298.15 K (kcal/mol): -1802.0583833851