Molecule SMILES: O=C1CC2(CC2)C2NC12
Rotational constants A, B, C (GHz): 2.95091, 1.48021, 1.1631
Dipole moment mu (Debye): 3.3747
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1078.3365
Zero-point vibrational energy (Hartree): 0.14884
Internal energy at 0 K (Hartree): -401.936669
Internal energy at 298.15 K (Hartree): -401.929187
Enthalpy at 298.15 K (Hartree): -401.928242
Free energy at 298.15 K (Hartree): -401.968608
Heat capacity at 298.15 K (cal/mol K): 29.93
Atomization energy at 0 K (kcal/mol): -1793.6516453121
Atomization energy at 298.15 K (kcal/mol): -1804.9549649291
Atomization enthalpy at 298.15 K (kcal/mol): -1815.030249433
Atomization free energy at 298.15 K (kcal/mol): -1670.8161310531