Molecule SMILES: CNC1C2CC2OC1=O
Rotational constants A, B, C (GHz): 2.69599, 1.56807, 1.11039
Dipole moment mu (Debye): 4.4445
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1106.092
Zero-point vibrational energy (Hartree): 0.148663
Internal energy at 0 K (Hartree): -439.095469
Internal energy at 298.15 K (Hartree): -439.087383
Enthalpy at 298.15 K (Hartree): -439.086439
Free energy at 298.15 K (Hartree): -439.12832
Heat capacity at 298.15 K (cal/mol K): 30.66
Atomization energy at 0 K (kcal/mol): -1756.624221749
Atomization energy at 298.15 K (kcal/mol): -1767.547898421
Atomization enthalpy at 298.15 K (kcal/mol): -1777.623810434
Atomization free energy at 298.15 K (kcal/mol): -1634.104972026