Molecule SMILES: O=C1C=C2NC3CC1C23
Rotational constants A, B, C (GHz): 3.62003, 1.69118, 1.38497
Dipole moment mu (Debye): 4.3388
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 913.4662
Zero-point vibrational energy (Hartree): 0.126305
Internal energy at 0 K (Hartree): -400.692282
Internal energy at 298.15 K (Hartree): -400.685924
Enthalpy at 298.15 K (Hartree): -400.68498
Free energy at 298.15 K (Hartree): -400.722816
Heat capacity at 298.15 K (cal/mol K): 26.36
Atomization energy at 0 K (kcal/mol): -1640.639223243
Atomization energy at 298.15 K (kcal/mol): -1650.870757488
Atomization enthalpy at 298.15 K (kcal/mol): -1659.760677491
Atomization free energy at 298.15 K (kcal/mol): -1530.293020611