Molecule SMILES: CC1NC11C2CC2C1O
Rotational constants A, B, C (GHz): 2.45562, 1.46451, 1.21983
Dipole moment mu (Debye): 1.3723
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1126.3907
Zero-point vibrational energy (Hartree): 0.170719
Internal energy at 0 K (Hartree): -403.091856
Internal energy at 298.15 K (Hartree): -403.083124
Enthalpy at 298.15 K (Hartree): -403.08218
Free energy at 298.15 K (Hartree): -403.124969
Heat capacity at 298.15 K (cal/mol K): 33.813
Atomization energy at 0 K (kcal/mol): -1890.690264581
Atomization energy at 298.15 K (kcal/mol): -1902.9863034361
Atomization enthalpy at 298.15 K (kcal/mol): -1914.248207459
Atomization free energy at 298.15 K (kcal/mol): -1755.2204841161