Molecule SMILES: CC12CC1C1C2NC1=O
Rotational constants A, B, C (GHz): 3.88444, 1.31984, 1.20862
Dipole moment mu (Debye): 3.9512
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1069.9507
Zero-point vibrational energy (Hartree): 0.148195
Internal energy at 0 K (Hartree): -401.932515
Internal energy at 298.15 K (Hartree): -401.924797
Enthalpy at 298.15 K (Hartree): -401.923853
Free energy at 298.15 K (Hartree): -401.96444
Heat capacity at 298.15 K (cal/mol K): 30.573
Atomization energy at 0 K (kcal/mol): -1791.0449729261
Atomization energy at 298.15 K (kcal/mol): -1802.2002004191
Atomization enthalpy at 298.15 K (kcal/mol): -1812.276112432
Atomization free energy at 298.15 K (kcal/mol): -1668.2006735411