Molecule SMILES: CC1(C)CC2NC2C1=O
Rotational constants A, B, C (GHz): 2.38046, 1.66688, 1.35582
Dipole moment mu (Debye): 3.2432
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1053.1023
Zero-point vibrational energy (Hartree): 0.171193
Internal energy at 0 K (Hartree): -403.160502
Internal energy at 298.15 K (Hartree): -403.151903
Enthalpy at 298.15 K (Hartree): -403.150959
Free energy at 298.15 K (Hartree): -403.193215
Heat capacity at 298.15 K (cal/mol K): 33.608
Atomization energy at 0 K (kcal/mol): -1933.766247395
Atomization energy at 298.15 K (kcal/mol): -1946.1457449471
Atomization enthalpy at 298.15 K (kcal/mol): -1957.40764897
Atomization free energy at 298.15 K (kcal/mol): -1798.0454633301