Molecule SMILES: CC1NC11CC=CC1O
Rotational constants A, B, C (GHz): 2.47944, 1.45496, 1.13484
Dipole moment mu (Debye): 1.5409
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1157.6828
Zero-point vibrational energy (Hartree): 0.171345
Internal energy at 0 K (Hartree): -403.134879
Internal energy at 298.15 K (Hartree): -403.126137
Enthalpy at 298.15 K (Hartree): -403.125193
Free energy at 298.15 K (Hartree): -403.168535
Heat capacity at 298.15 K (cal/mol K): 33.731
Atomization energy at 0 K (kcal/mol): -1917.6875842881
Atomization energy at 298.15 K (kcal/mol): -1929.9773480531
Atomization enthalpy at 298.15 K (kcal/mol): -1941.239252076
Atomization free energy at 298.15 K (kcal/mol): -1782.5585412101