Molecule SMILES: CC1C(O)CC2NC12C
Rotational constants A, B, C (GHz): 2.24434, 1.74242, 1.27006
Dipole moment mu (Debye): 3.2996
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1101.9584
Zero-point vibrational energy (Hartree): 0.195406
Internal energy at 0 K (Hartree): -404.351908
Internal energy at 298.15 K (Hartree): -404.343133
Enthalpy at 298.15 K (Hartree): -404.342189
Free energy at 298.15 K (Hartree): -404.384549
Heat capacity at 298.15 K (cal/mol K): 35.211
Atomization energy at 0 K (kcal/mol): -2053.532615135
Atomization energy at 298.15 K (kcal/mol): -2067.5787765911
Atomization enthalpy at 298.15 K (kcal/mol): -2080.026672624
Atomization free energy at 298.15 K (kcal/mol): -1904.39568865