Molecule SMILES: CCC(=NO)CN1CC1
Rotational constants A, B, C (GHz): 2.28913, 1.16909, 1.00699
Dipole moment mu (Debye): 1.2823
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1316.001
Zero-point vibrational energy (Hartree): 0.181192
Internal energy at 0 K (Hartree): -420.328376
Internal energy at 298.15 K (Hartree): -420.318362
Enthalpy at 298.15 K (Hartree): -420.317418
Free energy at 298.15 K (Hartree): -420.364035
Heat capacity at 298.15 K (cal/mol K): 36.547
Atomization energy at 0 K (kcal/mol): -1890.161902003
Atomization energy at 298.15 K (kcal/mol): -1902.541399555
Atomization enthalpy at 298.15 K (kcal/mol): -1914.396299583
Atomization free energy at 298.15 K (kcal/mol): -1749.2961716471