Molecule SMILES: CC1C2CC1OC(=O)N2
Rotational constants A, B, C (GHz): 3.72212, 1.3023, 1.22738
Dipole moment mu (Debye): 5.2841
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1072.9437
Zero-point vibrational energy (Hartree): 0.149324
Internal energy at 0 K (Hartree): -439.119451
Internal energy at 298.15 K (Hartree): -439.111733
Enthalpy at 298.15 K (Hartree): -439.110789
Free energy at 298.15 K (Hartree): -439.151511
Heat capacity at 298.15 K (cal/mol K): 30.255
Atomization energy at 0 K (kcal/mol): -1771.6731425871
Atomization energy at 298.15 K (kcal/mol): -1782.8277425711
Atomization enthalpy at 298.15 K (kcal/mol): -1792.9036545841
Atomization free energy at 298.15 K (kcal/mol): -1648.6575332451