Molecule SMILES: CN1C2C1C1CCC2O1
Rotational constants A, B, C (GHz): 3.2469, 1.49454, 1.46719
Dipole moment mu (Debye): 1.6526
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1012.3121
Zero-point vibrational energy (Hartree): 0.17382
Internal energy at 0 K (Hartree): -403.120022
Internal energy at 298.15 K (Hartree): -403.112971
Enthalpy at 298.15 K (Hartree): -403.112027
Free energy at 298.15 K (Hartree): -403.151045
Heat capacity at 298.15 K (cal/mol K): 29.535
Atomization energy at 0 K (kcal/mol): -1908.364683075
Atomization energy at 298.15 K (kcal/mol): -1921.7155645591
Atomization enthalpy at 298.15 K (kcal/mol): -1932.977468582
Atomization free energy at 298.15 K (kcal/mol): -1771.5834088