Molecule SMILES: O=CNC1C2CC1C2
Rotational constants A, B, C (GHz): 5.42457, 1.28293, 1.18234
Dipole moment mu (Debye): 3.6983
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1033.2358
Zero-point vibrational energy (Hartree): 0.143907
Internal energy at 0 K (Hartree): -363.834644
Internal energy at 298.15 K (Hartree): -363.827568
Enthalpy at 298.15 K (Hartree): -363.826624
Free energy at 298.15 K (Hartree): -363.867142
Heat capacity at 298.15 K (cal/mol K): 26.688
Atomization energy at 0 K (kcal/mol): -1633.478090535
Atomization energy at 298.15 K (kcal/mol): -1644.146998553
Atomization enthalpy at 298.15 K (kcal/mol): -1653.63054207
Atomization free energy at 298.15 K (kcal/mol): -1520.120472212