Molecule SMILES: O=C1NC=C2CCC12
Rotational constants A, B, C (GHz): 4.1568, 2.01907, 1.46662
Dipole moment mu (Debye): 3.1892
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 827.6042
Zero-point vibrational energy (Hartree): 0.121118
Internal energy at 0 K (Hartree): -362.672959
Internal energy at 298.15 K (Hartree): -362.666573
Enthalpy at 298.15 K (Hartree): -362.665628
Free energy at 298.15 K (Hartree): -362.703376
Heat capacity at 298.15 K (cal/mol K): 24.995
Atomization energy at 0 K (kcal/mol): -1532.361917784
Atomization energy at 298.15 K (kcal/mol): -1541.6867015241
Atomization enthalpy at 298.15 K (kcal/mol): -1549.983625522
Atomization free energy at 298.15 K (kcal/mol): -1431.069415004