Molecule SMILES: O=CNCC12CC1CC2
Rotational constants A, B, C (GHz): 3.88425, 0.89721, 0.81799
Dipole moment mu (Debye): 3.5606
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1444.0661
Zero-point vibrational energy (Hartree): 0.171727
Internal energy at 0 K (Hartree): -403.147189
Internal energy at 298.15 K (Hartree): -403.138327
Enthalpy at 298.15 K (Hartree): -403.137383
Free energy at 298.15 K (Hartree): -403.182303
Heat capacity at 298.15 K (cal/mol K): 32.722
Atomization energy at 0 K (kcal/mol): -1925.412220078
Atomization energy at 298.15 K (kcal/mol): -1937.626682763
Atomization enthalpy at 298.15 K (kcal/mol): -1948.888586786
Atomization free energy at 298.15 K (kcal/mol): -1791.198085122