Molecule SMILES: O=C1NC2C3CC2C1C3
Rotational constants A, B, C (GHz): 3.74089, 1.58893, 1.46482
Dipole moment mu (Debye): 3.8207
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 932.8572
Zero-point vibrational energy (Hartree): 0.152212
Internal energy at 0 K (Hartree): -401.981881
Internal energy at 298.15 K (Hartree): -401.975549
Enthalpy at 298.15 K (Hartree): -401.974605
Free energy at 298.15 K (Hartree): -402.012311
Heat capacity at 298.15 K (cal/mol K): 26.973
Atomization energy at 0 K (kcal/mol): -1822.02258222
Atomization energy at 298.15 K (kcal/mol): -1834.047537187
Atomization enthalpy at 298.15 K (kcal/mol): -1844.1234492
Atomization free energy at 298.15 K (kcal/mol): -1698.24015688