Molecule SMILES: CC1(CC1)C1CC(=N)O1
Rotational constants A, B, C (GHz): 3.42054, 1.14918, 1.0083
Dipole moment mu (Debye): 2.7843
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1248.0186
Zero-point vibrational energy (Hartree): 0.170588
Internal energy at 0 K (Hartree): -403.143781
Internal energy at 298.15 K (Hartree): -403.135017
Enthalpy at 298.15 K (Hartree): -403.134073
Free energy at 298.15 K (Hartree): -403.177382
Heat capacity at 298.15 K (cal/mol K): 33.577
Atomization energy at 0 K (kcal/mol): -1923.2736694061
Atomization energy at 298.15 K (kcal/mol): -1935.5496279731
Atomization enthalpy at 298.15 K (kcal/mol): -1946.811531996
Atomization free energy at 298.15 K (kcal/mol): -1788.1101133331