Molecule SMILES: N=C1C2CC(C2)N1C=O
Rotational constants A, B, C (GHz): 3.10829, 1.54005, 1.22191
Dipole moment mu (Debye): 5.1228
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1026.682
Zero-point vibrational energy (Hartree): 0.138693
Internal energy at 0 K (Hartree): -418.021638
Internal energy at 298.15 K (Hartree): -418.014477
Enthalpy at 298.15 K (Hartree): -418.013533
Free energy at 298.15 K (Hartree): -418.053437
Heat capacity at 298.15 K (cal/mol K): 27.932
Atomization energy at 0 K (kcal/mol): -1698.366286189
Atomization energy at 298.15 K (kcal/mol): -1708.9818559421
Atomization enthalpy at 298.15 K (kcal/mol): -1718.46477195
Atomization free energy at 298.15 K (kcal/mol): -1581.820294637