Molecule SMILES: O=C1C2CC11CCN1C2
Rotational constants A, B, C (GHz): 2.49832, 1.94446, 1.6217
Dipole moment mu (Debye): 1.8674
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 918.7221
Zero-point vibrational energy (Hartree): 0.149554
Internal energy at 0 K (Hartree): -401.900006
Internal energy at 298.15 K (Hartree): -401.893063
Enthalpy at 298.15 K (Hartree): -401.892119
Free energy at 298.15 K (Hartree): -401.931124
Heat capacity at 298.15 K (cal/mol K): 28.271
Atomization energy at 0 K (kcal/mol): -1770.6452828451
Atomization energy at 298.15 K (kcal/mol): -1782.286829813
Atomization enthalpy at 298.15 K (kcal/mol): -1792.362741826
Atomization free energy at 298.15 K (kcal/mol): -1647.294583697