Molecule SMILES: N=C1OC2CC1C21CN1
Rotational constants A, B, C (GHz): 3.12712, 1.55853, 1.37992
Dipole moment mu (Debye): 4.0896
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 980.9434
Zero-point vibrational energy (Hartree): 0.138323
Internal energy at 0 K (Hartree): -417.962493
Internal energy at 298.15 K (Hartree): -417.955607
Enthalpy at 298.15 K (Hartree): -417.954663
Free energy at 298.15 K (Hartree): -417.993642
Heat capacity at 298.15 K (cal/mol K): 28
Atomization energy at 0 K (kcal/mol): -1661.252266384
Atomization energy at 298.15 K (kcal/mol): -1672.040401112
Atomization enthalpy at 298.15 K (kcal/mol): -1681.52331712
Atomization free energy at 298.15 K (kcal/mol): -1544.298393982