Molecule SMILES: C1C(=NO)CN1
Rotational constants A, B, C (GHz): 9.72664, 2.54748, 2.08411
Dipole moment mu (Debye): 1.2383
Isotropic polarizability alpha (Bohr^3): 49.95
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 576.9778
Zero-point vibrational energy (Hartree): 0.096619
Internal energy at 0 K (Hartree): -302.472397
Internal energy at 298.15 K (Hartree): -302.466506
Enthalpy at 298.15 K (Hartree): -302.465561
Free energy at 298.15 K (Hartree): -302.501719
Heat capacity at 298.15 K (cal/mol K): 20.934
Atomization energy at 0 K (kcal/mol): -1065.599388278
Atomization energy at 298.15 K (kcal/mol): -1072.567248214
Atomization enthalpy at 298.15 K (kcal/mol): -1079.086439215
Atomization free energy at 298.15 K (kcal/mol): -988.25137392