Molecule SMILES: OC1(CC1)C1CC2NC12
Rotational constants A, B, C (GHz): 3.45027, 1.2444, 1.20013
Dipole moment mu (Debye): 3.4765
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1131.3124
Zero-point vibrational energy (Hartree): 0.171745
Internal energy at 0 K (Hartree): -403.085225
Internal energy at 298.15 K (Hartree): -403.077285
Enthalpy at 298.15 K (Hartree): -403.076341
Free energy at 298.15 K (Hartree): -403.117542
Heat capacity at 298.15 K (cal/mol K): 32.274
Atomization energy at 0 K (kcal/mol): -1886.529252402
Atomization energy at 298.15 K (kcal/mol): -1899.3222783851
Atomization enthalpy at 298.15 K (kcal/mol): -1910.584182408
Atomization free energy at 298.15 K (kcal/mol): -1750.559974773