Molecule SMILES: CC1C2N1CC1CC21O
Rotational constants A, B, C (GHz): 2.93421, 1.36391, 1.16166
Dipole moment mu (Debye): 2.1966
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1146.0129
Zero-point vibrational energy (Hartree): 0.171159
Internal energy at 0 K (Hartree): -403.110122
Internal energy at 298.15 K (Hartree): -403.101862
Enthalpy at 298.15 K (Hartree): -403.100918
Free energy at 298.15 K (Hartree): -403.142328
Heat capacity at 298.15 K (cal/mol K): 33.139
Atomization energy at 0 K (kcal/mol): -1902.152343975
Atomization energy at 298.15 K (kcal/mol): -1914.744567078
Atomization enthalpy at 298.15 K (kcal/mol): -1926.006471101
Atomization free energy at 298.15 K (kcal/mol): -1766.1134128471