Molecule SMILES: O=C1NCCC1C1CC1
Rotational constants A, B, C (GHz): 2.70401, 1.34192, 0.9988
Dipole moment mu (Debye): 3.5801
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1226.7754
Zero-point vibrational energy (Hartree): 0.173093
Internal energy at 0 K (Hartree): -403.18459
Internal energy at 298.15 K (Hartree): -403.176078
Enthalpy at 298.15 K (Hartree): -403.175133
Free energy at 298.15 K (Hartree): -403.218537
Heat capacity at 298.15 K (cal/mol K): 32.01
Atomization energy at 0 K (kcal/mol): -1948.881684187
Atomization energy at 298.15 K (kcal/mol): -1961.3157750221
Atomization enthalpy at 298.15 K (kcal/mol): -1972.577051536
Atomization free energy at 298.15 K (kcal/mol): -1813.935246228