Molecule SMILES: O=CC1C2C3CN2C13
Rotational constants A, B, C (GHz): 5.73846, 1.68748, 1.5549
Dipole moment mu (Debye): 1.1273
Isotropic polarizability alpha (Bohr^3): 65.71
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 819.7369
Zero-point vibrational energy (Hartree): 0.118978
Internal energy at 0 K (Hartree): -362.561535
Internal energy at 298.15 K (Hartree): -362.555208
Enthalpy at 298.15 K (Hartree): -362.554263
Free energy at 298.15 K (Hartree): -362.592259
Heat capacity at 298.15 K (cal/mol K): 23.937
Atomization energy at 0 K (kcal/mol): -1462.442354968
Atomization energy at 298.15 K (kcal/mol): -1471.804161739
Atomization enthalpy at 298.15 K (kcal/mol): -1480.101085737
Atomization free energy at 298.15 K (kcal/mol): -1361.3424974511