Molecule SMILES: O=C1CC2(N1)C1CC2C1
Rotational constants A, B, C (GHz): 4.63748, 1.17411, 1.06111
Dipole moment mu (Debye): 3.8824
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1140.3556
Zero-point vibrational energy (Hartree): 0.149044
Internal energy at 0 K (Hartree): -401.921078
Internal energy at 298.15 K (Hartree): -401.913834
Enthalpy at 298.15 K (Hartree): -401.91289
Free energy at 298.15 K (Hartree): -401.952779
Heat capacity at 298.15 K (cal/mol K): 29.281
Atomization energy at 0 K (kcal/mol): -1783.868152493
Atomization energy at 298.15 K (kcal/mol): -1795.3208192521
Atomization enthalpy at 298.15 K (kcal/mol): -1805.396731265
Atomization free energy at 298.15 K (kcal/mol): -1660.883291092