Molecule SMILES: O=C1NCC=C2CCC12
Rotational constants A, B, C (GHz): 2.39092, 1.86672, 1.10777
Dipole moment mu (Debye): 3.4666
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1078.8828
Zero-point vibrational energy (Hartree): 0.150216
Internal energy at 0 K (Hartree): -401.978112
Internal energy at 298.15 K (Hartree): -401.97051
Enthalpy at 298.15 K (Hartree): -401.969566
Free energy at 298.15 K (Hartree): -402.010367
Heat capacity at 298.15 K (cal/mol K): 29.546
Atomization energy at 0 K (kcal/mol): -1819.657500799
Atomization energy at 298.15 K (kcal/mol): -1830.885519336
Atomization enthalpy at 298.15 K (kcal/mol): -1840.961431349
Atomization free energy at 298.15 K (kcal/mol): -1697.020279384