Molecule SMILES: O=CC1(CC2CC2)CN1
Rotational constants A, B, C (GHz): 2.97518, 1.0644, 0.88268
Dipole moment mu (Debye): 2.106
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1363.7992
Zero-point vibrational energy (Hartree): 0.170437
Internal energy at 0 K (Hartree): -403.12086
Internal energy at 298.15 K (Hartree): -403.111796
Enthalpy at 298.15 K (Hartree): -403.110852
Free energy at 298.15 K (Hartree): -403.155378
Heat capacity at 298.15 K (cal/mol K): 33.544
Atomization energy at 0 K (kcal/mol): -1908.8905356171
Atomization energy at 298.15 K (kcal/mol): -1920.9782414841
Atomization enthalpy at 298.15 K (kcal/mol): -1932.240145507
Atomization free energy at 298.15 K (kcal/mol): -1774.302405297