Molecule SMILES: CCC12OC1(C)C1NC21
Rotational constants A, B, C (GHz): 2.47937, 1.50195, 1.1705
Dipole moment mu (Debye): 1.2022
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1153.9447
Zero-point vibrational energy (Hartree): 0.169564
Internal energy at 0 K (Hartree): -403.086277
Internal energy at 298.15 K (Hartree): -403.077371
Enthalpy at 298.15 K (Hartree): -403.076426
Free energy at 298.15 K (Hartree): -403.119775
Heat capacity at 298.15 K (cal/mol K): 33.95
Atomization energy at 0 K (kcal/mol): -1887.1893918701
Atomization energy at 298.15 K (kcal/mol): -1899.3762441591
Atomization enthalpy at 298.15 K (kcal/mol): -1910.637520673
Atomization free energy at 298.15 K (kcal/mol): -1751.96120237