Molecule SMILES: O=C1C2CC2C1C1CN1
Rotational constants A, B, C (GHz): 2.76605, 1.5032, 1.20848
Dipole moment mu (Debye): 3.7513
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1066.0552
Zero-point vibrational energy (Hartree): 0.148698
Internal energy at 0 K (Hartree): -401.905145
Internal energy at 298.15 K (Hartree): -401.897345
Enthalpy at 298.15 K (Hartree): -401.896401
Free energy at 298.15 K (Hartree): -401.937787
Heat capacity at 298.15 K (cal/mol K): 29.849
Atomization energy at 0 K (kcal/mol): -1773.8700515961
Atomization energy at 298.15 K (kcal/mol): -1784.973823351
Atomization enthalpy at 298.15 K (kcal/mol): -1795.049735364
Atomization free energy at 298.15 K (kcal/mol): -1651.475676164