Molecule SMILES: O=CC1CC2C3CN2C13
Rotational constants A, B, C (GHz): 4.2403, 1.20835, 1.10566
Dipole moment mu (Debye): 3.513
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1115.0151
Zero-point vibrational energy (Hartree): 0.149363
Internal energy at 0 K (Hartree): -401.893397
Internal energy at 298.15 K (Hartree): -401.886308
Enthalpy at 298.15 K (Hartree): -401.885364
Free energy at 298.15 K (Hartree): -401.92541
Heat capacity at 298.15 K (cal/mol K): 27.735
Atomization energy at 0 K (kcal/mol): -1766.4980758641
Atomization energy at 298.15 K (kcal/mol): -1778.048006518
Atomization enthalpy at 298.15 K (kcal/mol): -1788.123918531
Atomization free energy at 298.15 K (kcal/mol): -1643.708997271