Molecule SMILES: CC1(CCC2NC12)C=O
Rotational constants A, B, C (GHz): 2.47141, 1.55868, 1.28641
Dipole moment mu (Debye): 2.4961
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1074.04
Zero-point vibrational energy (Hartree): 0.171485
Internal energy at 0 K (Hartree): -403.15079
Internal energy at 298.15 K (Hartree): -403.142304
Enthalpy at 298.15 K (Hartree): -403.14136
Free energy at 298.15 K (Hartree): -403.183896
Heat capacity at 298.15 K (cal/mol K): 32.713
Atomization energy at 0 K (kcal/mol): -1927.671879987
Atomization energy at 298.15 K (kcal/mol): -1940.1222860561
Atomization enthalpy at 298.15 K (kcal/mol): -1951.384190079
Atomization free energy at 298.15 K (kcal/mol): -1792.1977069591