Molecule SMILES: CC1=NCC2CC2(C)O1
Rotational constants A, B, C (GHz): 2.62299, 1.56248, 1.14848
Dipole moment mu (Debye): 1.7745
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1141.6907
Zero-point vibrational energy (Hartree): 0.170714
Internal energy at 0 K (Hartree): -403.166472
Internal energy at 298.15 K (Hartree): -403.157726
Enthalpy at 298.15 K (Hartree): -403.156782
Free energy at 298.15 K (Hartree): -403.199666
Heat capacity at 298.15 K (cal/mol K): 33.488
Atomization energy at 0 K (kcal/mol): -1937.512476125
Atomization energy at 298.15 K (kcal/mol): -1949.7997298541
Atomization enthalpy at 298.15 K (kcal/mol): -1961.061633877
Atomization free energy at 298.15 K (kcal/mol): -1802.093523889