Molecule SMILES: O=CNC1C2CC2C1=O
Rotational constants A, B, C (GHz): 3.01086, 1.1589, 0.96458
Dipole moment mu (Debye): 4.3123
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1214.9383
Zero-point vibrational energy (Hartree): 0.124219
Internal energy at 0 K (Hartree): -437.895488
Internal energy at 298.15 K (Hartree): -437.887321
Enthalpy at 298.15 K (Hartree): -437.886377
Free energy at 298.15 K (Hartree): -437.929467
Heat capacity at 298.15 K (cal/mol K): 29.62
Atomization energy at 0 K (kcal/mol): -1631.476964334
Atomization energy at 298.15 K (kcal/mol): -1640.5727072891
Atomization enthalpy at 298.15 K (kcal/mol): -1649.462627292
Atomization free energy at 298.15 K (kcal/mol): -1523.036506535