Molecule SMILES: CCC1NCC1=NO
Rotational constants A, B, C (GHz): 4.16994, 1.21937, 0.99217
Dipole moment mu (Debye): 1.0612
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1187.1414
Zero-point vibrational energy (Hartree): 0.152975
Internal energy at 0 K (Hartree): -381.056525
Internal energy at 298.15 K (Hartree): -381.047845
Enthalpy at 298.15 K (Hartree): -381.046901
Free energy at 298.15 K (Hartree): -381.089938
Heat capacity at 298.15 K (cal/mol K): 31.478
Atomization energy at 0 K (kcal/mol): -1623.7636237061
Atomization energy at 298.15 K (kcal/mol): -1634.313932523
Atomization enthalpy at 298.15 K (kcal/mol): -1644.390472045
Atomization free energy at 298.15 K (kcal/mol): -1503.9865883131