Molecule SMILES: CC1CC2N1C1CC21O
Rotational constants A, B, C (GHz): 3.95926, 1.20948, 1.125
Dipole moment mu (Debye): 2.4553
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1161.2894
Zero-point vibrational energy (Hartree): 0.170678
Internal energy at 0 K (Hartree): -403.075533
Internal energy at 298.15 K (Hartree): -403.06733
Enthalpy at 298.15 K (Hartree): -403.066386
Free energy at 298.15 K (Hartree): -403.107733
Heat capacity at 298.15 K (cal/mol K): 32.92
Atomization energy at 0 K (kcal/mol): -1880.447435174
Atomization energy at 298.15 K (kcal/mol): -1893.0754262901
Atomization enthalpy at 298.15 K (kcal/mol): -1904.337330313
Atomization free energy at 298.15 K (kcal/mol): -1744.404738992