Molecule SMILES: N=C1NC2(CC2)CC1=O
Rotational constants A, B, C (GHz): 3.26056, 1.3069, 1.01937
Dipole moment mu (Debye): 4.3437
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.1664
Electronic spatial extent r2 (Bohr^2): 1158.5137
Zero-point vibrational energy (Hartree): 0.136541
Internal energy at 0 K (Hartree): -418.027476
Internal energy at 298.15 K (Hartree): -418.019433
Enthalpy at 298.15 K (Hartree): -418.018488
Free energy at 298.15 K (Hartree): -418.060671
Heat capacity at 298.15 K (cal/mol K): 30.902
Atomization energy at 0 K (kcal/mol): -1702.029683731
Atomization energy at 298.15 K (kcal/mol): -1712.091790546
Atomization enthalpy at 298.15 K (kcal/mol): -1721.574079045
Atomization free energy at 298.15 K (kcal/mol): -1586.359694743