Molecule SMILES: N=C(C=O)N1CC=CC1
Rotational constants A, B, C (GHz): 3.01937, 1.35688, 0.94713
Dipole moment mu (Debye): 3.5503
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.1715
Electronic spatial extent r2 (Bohr^2): 1185.3734
Zero-point vibrational energy (Hartree): 0.136645
Internal energy at 0 K (Hartree): -418.022218
Internal energy at 298.15 K (Hartree): -418.013979
Enthalpy at 298.15 K (Hartree): -418.013034
Free energy at 298.15 K (Hartree): -418.05558
Heat capacity at 298.15 K (cal/mol K): 30.06
Atomization energy at 0 K (kcal/mol): -1698.730241409
Atomization energy at 298.15 K (kcal/mol): -1708.66935646
Atomization enthalpy at 298.15 K (kcal/mol): -1718.151644959
Atomization free energy at 298.15 K (kcal/mol): -1583.165046424