Molecule SMILES: O=C1C2NC2C2CC1C2
Rotational constants A, B, C (GHz): 2.42032, 2.08374, 1.44952
Dipole moment mu (Debye): 3.4662
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 935.1734
Zero-point vibrational energy (Hartree): 0.151176
Internal energy at 0 K (Hartree): -401.934055
Internal energy at 298.15 K (Hartree): -401.927388
Enthalpy at 298.15 K (Hartree): -401.926444
Free energy at 298.15 K (Hartree): -401.964908
Heat capacity at 298.15 K (cal/mol K): 27.733
Atomization energy at 0 K (kcal/mol): -1792.011336786
Atomization energy at 298.15 K (kcal/mol): -1803.8260762381
Atomization enthalpy at 298.15 K (kcal/mol): -1813.901988251
Atomization free energy at 298.15 K (kcal/mol): -1668.494347753