Molecule SMILES: C1C23COCC12C1NC31
Rotational constants A, B, C (GHz): 3.76451, 1.56836, 1.48496
Dipole moment mu (Debye): 2.2876
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 933.7441
Zero-point vibrational energy (Hartree): 0.150001
Internal energy at 0 K (Hartree): -401.850307
Internal energy at 298.15 K (Hartree): -401.843666
Enthalpy at 298.15 K (Hartree): -401.842722
Free energy at 298.15 K (Hartree): -401.880877
Heat capacity at 298.15 K (cal/mol K): 27.933
Atomization energy at 0 K (kcal/mol): -1739.4587130541
Atomization energy at 298.15 K (kcal/mol): -1751.28976774
Atomization enthalpy at 298.15 K (kcal/mol): -1761.365679753
Atomization free energy at 298.15 K (kcal/mol): -1615.764138974