Molecule SMILES: CC1(CC1O)NC(N)=O
Rotational constants A, B, C (GHz): 2.95383, 1.07471, 1.00548
Dipole moment mu (Debye): 3.5039
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1271.247
Zero-point vibrational energy (Hartree): 0.15824
Internal energy at 0 K (Hartree): -456.368529
Internal energy at 298.15 K (Hartree): -456.358749
Enthalpy at 298.15 K (Hartree): -456.357805
Free energy at 298.15 K (Hartree): -456.403003
Heat capacity at 298.15 K (cal/mol K): 36.822
Atomization energy at 0 K (kcal/mol): -1779.0250380311
Atomization energy at 298.15 K (kcal/mol): -1789.773639692
Atomization enthalpy at 298.15 K (kcal/mol): -1800.44254771
Atomization free energy at 298.15 K (kcal/mol): -1650.5306476101