Molecule SMILES: CC1C2C3C4N2C1C34O
Rotational constants A, B, C (GHz): 3.52419, 1.54798, 1.35825
Dipole moment mu (Debye): 0.9573
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 991.2123
Zero-point vibrational energy (Hartree): 0.148353
Internal energy at 0 K (Hartree): -401.851429
Internal energy at 298.15 K (Hartree): -401.844278
Enthalpy at 298.15 K (Hartree): -401.843334
Free energy at 298.15 K (Hartree): -401.882526
Heat capacity at 298.15 K (cal/mol K): 29.406
Atomization energy at 0 K (kcal/mol): -1740.162778152
Atomization energy at 298.15 K (kcal/mol): -1751.673803248
Atomization enthalpy at 298.15 K (kcal/mol): -1761.749715261
Atomization free energy at 298.15 K (kcal/mol): -1616.7989013151