Molecule SMILES: CC1(C)C2C3N1CC23O
Rotational constants A, B, C (GHz): 3.20624, 1.39914, 1.3242
Dipole moment mu (Debye): 0.8613
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1068.6422
Zero-point vibrational energy (Hartree): 0.169836
Internal energy at 0 K (Hartree): -403.071235
Internal energy at 298.15 K (Hartree): -403.062857
Enthalpy at 298.15 K (Hartree): -403.061913
Free energy at 298.15 K (Hartree): -403.103302
Heat capacity at 298.15 K (cal/mol K): 34.037
Atomization energy at 0 K (kcal/mol): -1877.750401492
Atomization energy at 298.15 K (kcal/mol): -1890.2685785331
Atomization enthalpy at 298.15 K (kcal/mol): -1901.530482556
Atomization free energy at 298.15 K (kcal/mol): -1741.6242466131