Molecule SMILES: CC1(CC(=N)O1)C1CC1
Rotational constants A, B, C (GHz): 2.61924, 1.37339, 1.1208
Dipole moment mu (Debye): 2.9113
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1174.811
Zero-point vibrational energy (Hartree): 0.170312
Internal energy at 0 K (Hartree): -403.147111
Internal energy at 298.15 K (Hartree): -403.13834
Enthalpy at 298.15 K (Hartree): -403.137396
Free energy at 298.15 K (Hartree): -403.180637
Heat capacity at 298.15 K (cal/mol K): 33.831
Atomization energy at 0 K (kcal/mol): -1925.363274376
Atomization energy at 298.15 K (kcal/mol): -1937.6348403801
Atomization enthalpy at 298.15 K (kcal/mol): -1948.896744403
Atomization free energy at 298.15 K (kcal/mol): -1790.152655128