Molecule SMILES: CC1C2C3C(O)C1CN23
Rotational constants A, B, C (GHz): 2.30995, 1.9583, 1.53152
Dipole moment mu (Debye): 1.2331
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 968.8863
Zero-point vibrational energy (Hartree): 0.173622
Internal energy at 0 K (Hartree): -403.1381
Internal energy at 298.15 K (Hartree): -403.130433
Enthalpy at 298.15 K (Hartree): -403.129488
Free energy at 298.15 K (Hartree): -403.16986
Heat capacity at 298.15 K (cal/mol K): 30.898
Atomization energy at 0 K (kcal/mol): -1919.7087907771
Atomization energy at 298.15 K (kcal/mol): -1932.673126717
Atomization enthalpy at 298.15 K (kcal/mol): -1943.934403231
Atomization free energy at 298.15 K (kcal/mol): -1783.3899906351