Molecule SMILES: ON=C1CNC1C1CO1
Rotational constants A, B, C (GHz): 3.21332, 1.11491, 0.95039
Dipole moment mu (Debye): 2.5495
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1246.7652
Zero-point vibrational energy (Hartree): 0.135083
Internal energy at 0 K (Hartree): -455.040844
Internal energy at 298.15 K (Hartree): -455.032246
Enthalpy at 298.15 K (Hartree): -455.031302
Free energy at 298.15 K (Hartree): -455.074858
Heat capacity at 298.15 K (cal/mol K): 31.287
Atomization energy at 0 K (kcal/mol): -1573.74237128
Atomization energy at 298.15 K (kcal/mol): -1583.455583091
Atomization enthalpy at 298.15 K (kcal/mol): -1592.938499099
Atomization free energy at 298.15 K (kcal/mol): -1458.330288491