Molecule SMILES: OCC1CC2(NC12)C=O
Rotational constants A, B, C (GHz): 4.10264, 0.92874, 0.82406
Dipole moment mu (Debye): 2.1866
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1373.3336
Zero-point vibrational energy (Hartree): 0.146824
Internal energy at 0 K (Hartree): -439.042751
Internal energy at 298.15 K (Hartree): -439.03399
Enthalpy at 298.15 K (Hartree): -439.033046
Free energy at 298.15 K (Hartree): -439.076559
Heat capacity at 298.15 K (cal/mol K): 32.26
Atomization energy at 0 K (kcal/mol): -1723.5432022871
Atomization energy at 298.15 K (kcal/mol): -1734.043310384
Atomization enthalpy at 298.15 K (kcal/mol): -1744.119222397
Atomization free energy at 298.15 K (kcal/mol): -1601.6244786771