Molecule SMILES: NC(=O)N1C2CC1C=C2
Rotational constants A, B, C (GHz): 3.68957, 1.37024, 1.2219
Dipole moment mu (Debye): 3.2919
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1039.5742
Zero-point vibrational energy (Hartree): 0.137797
Internal energy at 0 K (Hartree): -417.990725
Internal energy at 298.15 K (Hartree): -417.983344
Enthalpy at 298.15 K (Hartree): -417.9824
Free energy at 298.15 K (Hartree): -418.022585
Heat capacity at 298.15 K (cal/mol K): 29.534
Atomization energy at 0 K (kcal/mol): -1678.968100472
Atomization energy at 298.15 K (kcal/mol): -1689.445618245
Atomization enthalpy at 298.15 K (kcal/mol): -1698.928534253
Atomization free energy at 298.15 K (kcal/mol): -1562.460386969