Molecule SMILES: O=C1C2CN3CC2C13
Rotational constants A, B, C (GHz): 4.71272, 2.09849, 1.95824
Dipole moment mu (Debye): 2.9921
Isotropic polarizability alpha (Bohr^3): 64.08
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 717.8747
Zero-point vibrational energy (Hartree): 0.12166
Internal energy at 0 K (Hartree): -362.610289
Internal energy at 298.15 K (Hartree): -362.604758
Enthalpy at 298.15 K (Hartree): -362.603814
Free energy at 298.15 K (Hartree): -362.63975
Heat capacity at 298.15 K (cal/mol K): 22.71
Atomization energy at 0 K (kcal/mol): -1493.0359287541
Atomization energy at 298.15 K (kcal/mol): -1502.8972326891
Atomization enthalpy at 298.15 K (kcal/mol): -1511.194784196
Atomization free energy at 298.15 K (kcal/mol): -1391.14352737