Molecule SMILES: C1NC11C2C3OC2C13
Rotational constants A, B, C (GHz): 6.39656, 1.67793, 1.61476
Dipole moment mu (Debye): 1.9375
Isotropic polarizability alpha (Bohr^3): 64.66
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 802.7434
Zero-point vibrational energy (Hartree): 0.119432
Internal energy at 0 K (Hartree): -362.523887
Internal energy at 298.15 K (Hartree): -362.518026
Enthalpy at 298.15 K (Hartree): -362.517082
Free energy at 298.15 K (Hartree): -362.553634
Heat capacity at 298.15 K (cal/mol K): 23.907
Atomization energy at 0 K (kcal/mol): -1438.817896136
Atomization energy at 298.15 K (kcal/mol): -1448.4721221011
Atomization enthalpy at 298.15 K (kcal/mol): -1456.769673608
Atomization free energy at 298.15 K (kcal/mol): -1337.104962326