Molecule SMILES: CC1C2NC2C(=O)C1C
Rotational constants A, B, C (GHz): 2.3574, 1.66777, 1.22619
Dipole moment mu (Debye): 3.3588
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1090.4915
Zero-point vibrational energy (Hartree): 0.171633
Internal energy at 0 K (Hartree): -403.15798
Internal energy at 298.15 K (Hartree): -403.149399
Enthalpy at 298.15 K (Hartree): -403.148455
Free energy at 298.15 K (Hartree): -403.190911
Heat capacity at 298.15 K (cal/mol K): 33.226
Atomization energy at 0 K (kcal/mol): -1932.183669697
Atomization energy at 298.15 K (kcal/mol): -1944.5744624111
Atomization enthalpy at 298.15 K (kcal/mol): -1955.836366434
Atomization free energy at 298.15 K (kcal/mol): -1796.5996825941