Molecule SMILES: N=C1OC2CN3CC12C3
Rotational constants A, B, C (GHz): 3.63331, 1.56657, 1.33776
Dipole moment mu (Debye): 1.6838
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 962.9853
Zero-point vibrational energy (Hartree): 0.139072
Internal energy at 0 K (Hartree): -417.919477
Internal energy at 298.15 K (Hartree): -417.912993
Enthalpy at 298.15 K (Hartree): -417.912049
Free energy at 298.15 K (Hartree): -417.950163
Heat capacity at 298.15 K (cal/mol K): 26.869
Atomization energy at 0 K (kcal/mol): -1634.25933924
Atomization energy at 298.15 K (kcal/mol): -1645.299732586
Atomization enthalpy at 298.15 K (kcal/mol): -1654.782648594
Atomization free energy at 298.15 K (kcal/mol): -1517.014930171