Molecule SMILES: O=C1NC2CC3CCC123
Rotational constants A, B, C (GHz): 2.84784, 1.67484, 1.28587
Dipole moment mu (Debye): 3.7339
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1010.0583
Zero-point vibrational energy (Hartree): 0.149686
Internal energy at 0 K (Hartree): -401.939254
Internal energy at 298.15 K (Hartree): -401.932
Enthalpy at 298.15 K (Hartree): -401.931055
Free energy at 298.15 K (Hartree): -401.97086
Heat capacity at 298.15 K (cal/mol K): 28.97
Atomization energy at 0 K (kcal/mol): -1795.273756077
Atomization energy at 298.15 K (kcal/mol): -1806.720147746
Atomization enthalpy at 298.15 K (kcal/mol): -1816.79543225
Atomization free energy at 298.15 K (kcal/mol): -1672.2292813211