Molecule SMILES: O=C1NC=CC2CCC12
Rotational constants A, B, C (GHz): 2.59077, 1.77003, 1.19929
Dipole moment mu (Debye): 2.9644
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1037.3181
Zero-point vibrational energy (Hartree): 0.150954
Internal energy at 0 K (Hartree): -401.989219
Internal energy at 298.15 K (Hartree): -401.981855
Enthalpy at 298.15 K (Hartree): -401.980911
Free energy at 298.15 K (Hartree): -402.021176
Heat capacity at 298.15 K (cal/mol K): 29.094
Atomization energy at 0 K (kcal/mol): -1826.627243262
Atomization energy at 298.15 K (kcal/mol): -1838.004608941
Atomization enthalpy at 298.15 K (kcal/mol): -1848.080520954
Atomization free energy at 298.15 K (kcal/mol): -1703.803024165