Molecule SMILES: O=C1NC(C=C1)C1CN1
Rotational constants A, B, C (GHz): 4.48374, 1.00509, 0.86486
Dipole moment mu (Debye): 3.487
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1298.3702
Zero-point vibrational energy (Hartree): 0.137753
Internal energy at 0 K (Hartree): -418.021233
Internal energy at 298.15 K (Hartree): -418.013296
Enthalpy at 298.15 K (Hartree): -418.012352
Free energy at 298.15 K (Hartree): -418.054467
Heat capacity at 298.15 K (cal/mol K): 29.701
Atomization energy at 0 K (kcal/mol): -1698.112145044
Atomization energy at 298.15 K (kcal/mol): -1708.2407678131
Atomization enthalpy at 298.15 K (kcal/mol): -1717.723683821
Atomization free energy at 298.15 K (kcal/mol): -1582.466628907