Molecule SMILES: CC12CC3C4N1C2C34O
Rotational constants A, B, C (GHz): 3.62456, 1.50634, 1.38673
Dipole moment mu (Debye): 2.7506
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 988.2182
Zero-point vibrational energy (Hartree): 0.148007
Internal energy at 0 K (Hartree): -401.890378
Internal energy at 298.15 K (Hartree): -401.883003
Enthalpy at 298.15 K (Hartree): -401.882059
Free energy at 298.15 K (Hartree): -401.921566
Heat capacity at 298.15 K (cal/mol K): 30.286
Atomization energy at 0 K (kcal/mol): -1764.603626193
Atomization energy at 298.15 K (kcal/mol): -1775.974089273
Atomization enthalpy at 298.15 K (kcal/mol): -1786.050001286
Atomization free energy at 298.15 K (kcal/mol): -1641.296852675