Molecule SMILES: N=COC1C2C3CC1N23
Rotational constants A, B, C (GHz): 4.86131, 1.02062, 0.97629
Dipole moment mu (Debye): 1.671
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1228.7304
Zero-point vibrational energy (Hartree): 0.137232
Internal energy at 0 K (Hartree): -417.940349
Internal energy at 298.15 K (Hartree): -417.932865
Enthalpy at 298.15 K (Hartree): -417.931921
Free energy at 298.15 K (Hartree): -417.973642
Heat capacity at 298.15 K (cal/mol K): 27.981
Atomization energy at 0 K (kcal/mol): -1647.3567070881
Atomization energy at 298.15 K (kcal/mol): -1657.769591434
Atomization enthalpy at 298.15 K (kcal/mol): -1667.252507442
Atomization free energy at 298.15 K (kcal/mol): -1531.748213982