Molecule SMILES: O=C1CN2C3CC=C1C23
Rotational constants A, B, C (GHz): 3.35224, 1.765, 1.42
Dipole moment mu (Debye): 3.0965
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 908.1675
Zero-point vibrational energy (Hartree): 0.126186
Internal energy at 0 K (Hartree): -400.697723
Internal energy at 298.15 K (Hartree): -400.691264
Enthalpy at 298.15 K (Hartree): -400.69032
Free energy at 298.15 K (Hartree): -400.728425
Heat capacity at 298.15 K (cal/mol K): 26.231
Atomization energy at 0 K (kcal/mol): -1644.053499712
Atomization energy at 298.15 K (kcal/mol): -1654.221655548
Atomization enthalpy at 298.15 K (kcal/mol): -1663.111575551
Atomization free energy at 298.15 K (kcal/mol): -1533.8127185921